# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

loop_
_publ_author_name
B.Gustafsson
M.Hakansson
S.Jagner

_publ_contact_author_name        'Prof Susan Jagner'
_publ_contact_author_address     
;
Department of Inorganic Chemistry
Chalmers University of Technology
Goteborg
S-412 96
SWEDEN
;

_publ_contact_author_email       SUSAN@MAIL.INOC.CHALMERS.SE

_publ_section_title              
;
Copper(II) is harder than copper(I) : 
a novel mixed-valence example from alkoxide chemistry
;

_ccdc_compound_id                1
_ccdc_biological_activity        ?
_ccdc_polymorph                  ?

_ccdc_chemdiag_type              ?
_ccdc_chemdiag_records           
;
?
;

_ccdc_temp_data_collection       132(2)
_ccdc_ls_r_squared               ?
_ccdc_disorder                   ?
_ccdc_comments                   
;
?
;

data_bgred
_database_code_CSD               195553
_chemical_name_common            
;'tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene
solvate'
;

_audit_creation_date             2002-01-17T12:03:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
'tetrakis(2-allyl-6-methylphenoxo)tricopper(I,II) toluene solvate'
;
_chemical_formula_sum            'C54 H60 Cu3 O4'
_chemical_formula_moiety         'C54 H60 Cu3 O4'
_chemical_formula_weight         963.64
_exptl_crystal_colour            red
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.930(6)
_cell_length_b                   8.041(3)
_cell_length_c                   25.014(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.739(18)
_cell_angle_gamma                90
_cell_volume                     4633(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    132(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2012
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_unetI/netI     0.4562
_diffrn_reflns_number            4185
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4083
_reflns_number_gt                1072
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4083
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.331
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1 0.0476(4) 0.25 0.0194(7) Uani 1 2 d S . .
Cu2 Cu 0.98726(7) 0.0514(3) 0.12572(6) 0.0271(6) Uani 1 1 d . . .
O1 O 1.0470(3) -0.0025(10) 0.2009(3) 0.018(2) Uani 1 1 d . . .
O2 O 0.9396(3) 0.1011(11) 0.1824(3) 0.024(2) Uani 1 1 d . . .
C1 C 1.1018(5) 0.048(2) 0.2007(5) 0.015(3) Uani 1 1 d . . .
C2 C 1.1102(6) 0.2152(17) 0.1872(5) 0.021(3) Uani 1 1 d . . .
C3 C 1.1639(5) 0.2586(19) 0.1846(6) 0.033(4) Uani 1 1 d . . .
H3 H 1.1694 0.3674 0.1745 0.04 Uiso 1 1 calc R . .
C4 C 1.2110(6) 0.1543(19) 0.1958(6) 0.032(4) Uani 1 1 d . . .
H4 H 1.2474 0.1929 0.1953 0.038 Uiso 1 1 calc R . .
C5 C 1.2026(5) -0.0104(18) 0.2080(5) 0.030(4) Uani 1 1 d . . .
H5 H 1.2334 -0.085 0.2145 0.036 Uiso 1 1 calc R . .
C6 C 1.1468(5) -0.066(2) 0.2105(5) 0.021(3) Uani 1 1 d . . .
C7 C 1.1365(5) -0.2448(18) 0.2225(5) 0.031(4) Uani 1 1 d . . .
H7A H 1.172 -0.3062 0.2278 0.046 Uiso 1 1 calc R . .
H7B H 1.1075 -0.291 0.1919 0.046 Uiso 1 1 calc R . .
H7C H 1.1236 -0.2514 0.2556 0.046 Uiso 1 1 calc R . .
C8 C 1.0591(2) 0.3328(7) 0.1753(2) 0.031(4) Uani 1 1 d . . .
H8A H 1.041 0.3254 0.2055 0.037 Uiso 1 1 calc R . .
H8B H 1.0734 0.4455 0.1748 0.037 Uiso 1 1 calc R . .
C9 C 1.0144(2) 0.3015(7) 0.1222(2) 0.035(4) Uani 1 1 d R . .
H9 H 0.9825 0.3821 0.1141 0.042 Uiso 1 1 calc R . .
C10 C 1.0207(2) 0.2188(7) 0.0763(2) 0.036(4) Uani 1 1 d R . .
H10A H 1.0566 0.1744 0.0763 0.043 Uiso 1 1 calc R . .
H10B H 0.9892 0.207 0.0452 0.043 Uiso 1 1 calc R . .
C11 C 0.8832(2) 0.0514(7) 0.1627(2) 0.024(3) Uani 1 1 d R . .
C12 C 0.8727(2) -0.1133(7) 0.1444(2) 0.032(4) Uani 1 1 d R . .
C13 C 0.8157(2) -0.1632(7) 0.1208(2) 0.035(4) Uani 1 1 d R . .
H13 H 0.808 -0.2728 0.1093 0.042 Uiso 1 1 calc R . .
C14 C 0.7703(6) -0.053(3) 0.1144(6) 0.054(5) Uani 1 1 d . . .
H14 H 0.7325 -0.0871 0.0974 0.065 Uiso 1 1 calc R . .
C15 C 0.7812(5) 0.110(2) 0.1332(5) 0.036(5) Uani 1 1 d . . .
H15 H 0.7503 0.1818 0.1311 0.043 Uiso 1 1 calc R . .
C16 C 0.8379(6) 0.1652(18) 0.1553(5) 0.025(4) Uani 1 1 d . . .
C17 C 0.8517(5) 0.3425(17) 0.1734(6) 0.033(4) Uani 1 1 d . . .
H17A H 0.893 0.3558 0.1871 0.05 Uiso 1 1 calc R . .
H17B H 0.8337 0.3695 0.2023 0.05 Uiso 1 1 calc R . .
H17C H 0.8372 0.4154 0.1423 0.05 Uiso 1 1 calc R . .
C18 C 0.9234(3) -0.2322(10) 0.1517(4) 0.040(4) Uani 1 1 d . . .
H18A H 0.9486 -0.2197 0.1891 0.047 Uiso 1 1 calc R . .
H18B H 0.9086 -0.3452 0.1481 0.047 Uiso 1 1 calc R . .
C19 C 0.9589(3) -0.2074(10) 0.1110(4) 0.033(4) Uani 1 1 d R . .
H19 H 0.9896 -0.2894 0.1126 0.039 Uiso 1 1 calc R . .
C20 C 0.9432(3) -0.1136(10) 0.0643(4) 0.043(5) Uani 1 1 d R . .
H20A H 0.9079 -0.0579 0.0552 0.051 Uiso 1 1 calc R . .
H20B H 0.9679 -0.105 0.0414 0.051 Uiso 1 1 calc R . .
C21 C 0.8074(6) -0.0098(18) -0.0439(7) 0.058(6) Uani 1 1 d . . .
H21A H 0.8165 -0.0637 -0.0747 0.087 Uiso 1 1 calc R . .
H21B H 0.7663 0.0099 -0.0526 0.087 Uiso 1 1 calc R . .
H21C H 0.819 -0.0795 -0.0116 0.087 Uiso 1 1 calc R . .
C22 C 0.8389(5) 0.152(2) -0.0325(6) 0.033(4) Uani 1 1 d . . .
C23 C 0.8349(6) 0.260(2) 0.0091(6) 0.043(5) Uani 1 1 d . . .
H23 H 0.8117 0.2288 0.0318 0.052 Uiso 1 1 calc R . .
C24 C 0.8626(6) 0.412(2) 0.0194(6) 0.058(6) Uani 1 1 d . . .
H24 H 0.859 0.4808 0.0482 0.069 Uiso 1 1 calc R . .
C25 C 0.8962(7) 0.456(2) -0.0160(6) 0.050(4) Uani 1 1 d . . .
H25 H 0.9158 0.5568 -0.011 0.06 Uiso 1 1 calc R . .
C26 C 0.9007(6) 0.357(2) -0.0562(6) 0.044(5) Uani 1 1 d . . .
H26 H 0.9239 0.3906 -0.0786 0.053 Uiso 1 1 calc R . .
C27 C 0.8727(6) 0.204(2) -0.0674(6) 0.035(4) Uani 1 1 d . . .
H27 H 0.8762 0.1391 -0.097 0.042 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0194(15) 0.0150(16) 0.0260(15) 0 0.0100(12) 0
Cu2 0.0270(11) 0.0314(13) 0.0227(10) -0.0014(11) 0.0066(8) -0.0016(11)
O1 0.011(4) 0.019(6) 0.023(5) -0.003(4) 0.004(4) -0.007(4)
O2 0.020(5) 0.031(7) 0.023(5) 0.011(5) 0.010(4) 0.006(5)
C1 0.010(7) 0.029(8) 0.008(6) -0.006(8) 0.006(5) 0.009(8)
C2 0.031(8) 0.014(8) 0.027(8) -0.013(7) 0.020(7) -0.020(7)
C3 0.016(8) 0.037(11) 0.047(10) 0.015(8) 0.010(7) 0.000(8)
C4 0.028(9) 0.033(10) 0.037(9) -0.005(8) 0.015(7) -0.021(8)
C5 0.021(8) 0.040(12) 0.028(8) -0.010(7) 0.005(6) -0.002(7)
C6 0.016(7) 0.032(9) 0.013(6) -0.009(8) -0.001(5) -0.011(8)
C7 0.016(8) 0.049(12) 0.028(8) -0.007(8) 0.006(7) 0.017(8)
C8 0.034(9) 0.010(8) 0.052(10) -0.001(8) 0.019(8) 0.004(7)
C9 0.030(9) 0.009(8) 0.074(11) 0.018(8) 0.028(8) -0.005(7)
C10 0.036(9) 0.036(10) 0.039(9) 0.019(9) 0.017(7) -0.012(8)
C11 0.018(8) 0.038(10) 0.021(7) 0.013(9) 0.013(6) -0.009(9)
C12 0.028(9) 0.029(10) 0.044(10) -0.001(8) 0.017(7) -0.005(8)
C13 0.035(9) 0.026(10) 0.037(9) 0.006(8) -0.003(7) -0.015(8)
C14 0.029(9) 0.079(14) 0.043(10) -0.002(12) -0.010(7) -0.022(12)
C15 0.007(7) 0.079(14) 0.023(8) 0.020(9) 0.007(6) 0.002(8)
C16 0.029(9) 0.030(10) 0.013(7) 0.016(7) 0.000(6) 0.009(8)
C17 0.018(8) 0.038(11) 0.050(10) 0.002(9) 0.021(7) 0.000(8)
C18 0.044(10) 0.022(9) 0.057(11) 0.001(9) 0.020(9) -0.004(8)
C19 0.038(9) 0.017(9) 0.038(9) -0.023(8) 0.001(7) -0.015(8)
C20 0.026(9) 0.066(13) 0.028(9) -0.010(9) -0.006(7) 0.013(8)
C21 0.042(10) 0.049(14) 0.064(12) 0.006(10) -0.019(9) -0.004(9)
C22 0.018(8) 0.044(11) 0.030(9) 0.018(9) -0.006(7) 0.002(8)
C23 0.048(11) 0.059(13) 0.015(8) 0.002(9) -0.003(7) 0.008(10)
C24 0.040(10) 0.084(17) 0.037(10) -0.053(11) -0.008(8) 0.012(10)
C25 0.073(12) 0.028(9) 0.049(10) -0.020(11) 0.018(9) -0.004(11)
C26 0.031(9) 0.069(14) 0.026(9) -0.001(9) -0.004(7) 0.012(10)
C27 0.038(10) 0.045(12) 0.019(8) 0.002(8) 0.004(7) 0.026(9)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.921(8) . ?
Cu1 O1 1.921(8) 2_755 ?
Cu1 O2 1.950(8) 2_755 ?
Cu1 O2 1.950(8) . ?
Cu1 Cu2 3.0403(17) 2_755 ?
Cu1 Cu2 3.0403(17) . ?
Cu2 O1 2.076(8) . ?
Cu2 O2 2.085(8) . ?
Cu2 C20 2.086(7) . ?
Cu2 C9 2.123(6) . ?
Cu2 C10 2.126(5) . ?
Cu2 C19 2.189(8) . ?
O1 C1 1.372(13) . ?
O2 C11 1.365(9) . ?
C1 C6 1.382(18) . ?
C1 C2 1.415(18) . ?
C2 C3 1.350(16) . ?
C2 C8 1.509(15) . ?
C3 C4 1.371(18) . ?
C4 C5 1.385(17) . ?
C5 C6 1.423(16) . ?
C6 C7 1.506(18) . ?
C8 C9 1.484(8) . ?
C9 C10 1.370(8) . ?
C11 C16 1.393(14) . ?
C11 C12 1.402(8) . ?
C12 C13 1.392(8) . ?
C12 C18 1.515(10) . ?
C13 C14 1.376(18) . ?
C14 C15 1.39(2) . ?
C15 C16 1.392(17) . ?
C16 C17 1.505(18) . ?
C18 C19 1.506(11) . ?
C19 C20 1.356(12) . ?
C21 C22 1.493(18) . ?
C22 C23 1.38(2) . ?
C22 C27 1.405(18) . ?
C23 C24 1.38(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.309(19) . ?
C26 C27 1.39(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 155.8(5) . 2_755 ?
O1 Cu1 O2 100.1(3) . 2_755 ?
O1 Cu1 O2 85.2(3) 2_755 2_755 ?
O1 Cu1 O2 85.2(3) . . ?
O1 Cu1 O2 100.1(3) 2_755 . ?
O2 Cu1 O2 154.5(6) 2_755 . ?
O1 Cu1 Cu2 138.0(2) . 2_755 ?
O1 Cu1 Cu2 42.4(2) 2_755 2_755 ?
O2 Cu1 Cu2 42.8(2) 2_755 2_755 ?
O2 Cu1 Cu2 136.8(2) . 2_755 ?
O1 Cu1 Cu2 42.4(2) . . ?
O1 Cu1 Cu2 138.0(2) 2_755 . ?
O2 Cu1 Cu2 136.8(2) 2_755 . ?
O2 Cu1 Cu2 42.8(2) . . ?
Cu2 Cu1 Cu2 178.86(15) 2_755 . ?
O1 Cu2 O2 78.1(3) . . ?
O1 Cu2 C20 128.4(3) . . ?
O2 Cu2 C20 111.3(3) . . ?
O1 Cu2 C9 95.3(3) . . ?
O2 Cu2 C9 94.4(3) . . ?
C20 Cu2 C9 132.1(3) . . ?
O1 Cu2 C10 112.5(3) . . ?
O2 Cu2 C10 129.5(3) . . ?
C20 Cu2 C10 99.7(3) . . ?
C9 Cu2 C10 37.64(10) . . ?
O1 Cu2 C19 93.4(3) . . ?
O2 Cu2 C19 95.4(3) . . ?
C20 Cu2 C19 36.88(13) . . ?
C9 Cu2 C19 168.1(3) . . ?
C10 Cu2 C19 130.8(3) . . ?
O1 Cu2 Cu1 38.6(2) . . ?
O2 Cu2 Cu1 39.5(2) . . ?
C20 Cu2 Cu1 129.6(3) . . ?
C9 Cu2 Cu1 96.02(18) . . ?
C10 Cu2 Cu1 130.7(2) . . ?
C19 Cu2 Cu1 95.9(2) . . ?
C1 O1 Cu1 131.7(7) . . ?
C1 O1 Cu2 111.1(7) . . ?
Cu1 O1 Cu2 99.0(3) . . ?
C11 O2 Cu1 132.5(6) . . ?
C11 O2 Cu2 111.6(5) . . ?
Cu1 O2 Cu2 97.7(3) . . ?
O1 C1 C6 120.2(14) . . ?
O1 C1 C2 118.7(11) . . ?
C6 C1 C2 121.0(12) . . ?
C3 C2 C1 117.2(13) . . ?
C3 C2 C8 124.0(12) . . ?
C1 C2 C8 118.9(10) . . ?
C2 C3 C4 124.9(14) . . ?
C3 C4 C5 118.0(13) . . ?
C4 C5 C6 120.1(13) . . ?
C1 C6 C5 118.8(14) . . ?
C1 C6 C7 120.3(12) . . ?
C5 C6 C7 120.9(13) . . ?
C9 C8 C2 114.8(5) . . ?
C10 C9 C8 127.9(5) . . ?
C10 C9 Cu2 71.30(16) . . ?
C8 C9 Cu2 106.15(16) . . ?
C9 C10 Cu2 71.06(18) . . ?
O2 C11 C16 120.9(8) . . ?
O2 C11 C12 117.8(4) . . ?
C16 C11 C12 120.9(6) . . ?
C13 C12 C11 118.6(5) . . ?
C13 C12 C18 122.0(4) . . ?
C11 C12 C18 119.3(4) . . ?
C14 C13 C12 121.1(7) . . ?
C13 C14 C15 119.8(12) . . ?
C14 C15 C16 120.6(14) . . ?
C15 C16 C11 118.8(13) . . ?
C15 C16 C17 122.3(13) . . ?
C11 C16 C17 118.9(11) . . ?
C19 C18 C12 114.5(4) . . ?
C20 C19 C18 125.6(7) . . ?
C20 C19 Cu2 67.4(2) . . ?
C18 C19 Cu2 102.6(2) . . ?
C19 C20 Cu2 75.7(3) . . ?
C23 C22 C27 116.7(16) . . ?
C23 C22 C21 123.9(15) . . ?
C27 C22 C21 119.3(16) . . ?
C24 C23 C22 124.8(16) . . ?
C23 C24 C25 115.8(15) . . ?
C26 C25 C24 121.2(17) . . ?
C25 C26 C27 123.7(16) . . ?
C26 C27 C22 117.9(15) . . ?